2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one

C14H19F3N2OS — CID 135989538

IUPAC2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CCC(C(F)(F)F)CC2)SC12CCCC2
InChIInChI=1S/C14H19F3N2OS/c15-14(16,17)9-3-5-10(6-4-9)18-12-19-11(20)13(21-12)7-1-2-8-13/h9-10H,1-8H2,(H,18,19,20)
InChIKeyVOUODDAUAOLDNQ-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.64
Rot. Bonds1

About 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one

2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 135989538) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID135989538
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CCC(C(F)(F)F)CC2)SC12CCCC2
InChIInChI=1S/C14H19F3N2OS/c15-14(16,17)9-3-5-10(6-4-9)18-12-19-11(20)13(21-12)7-1-2-8-13/h9-10H,1-8H2,(H,18,19,20)
InChIKeyVOUODDAUAOLDNQ-UHFFFAOYSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one (CID 135989538) is 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N/C(=N/C2CCC(C(F)(F)F)CC2)SC12CCCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is VOUODDAUAOLDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c15-14(16,17)9-3-5-10(6-4-9)18-12-19-11(20)13(21-12)7-1-2-8-13/h9-10H,1-8H2,(H,18,19,20).
What are the key properties of 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one?
2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 320.38 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 135989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).